data_9VC # _chem_comp.id 9VC _chem_comp.name "(2S)-2-azanyl-6-(phenylmethoxycarbonylamino)hexanoic acid" _chem_comp.type "peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H20 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-16 _chem_comp.pdbx_modified_date 2019-04-12 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 280.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9VC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6AB8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 9VC C15 C1 C 0 1 Y N N -9.739 16.372 10.844 -5.224 0.164 0.052 C15 9VC 1 9VC C17 C2 C 0 1 Y N N -9.640 17.171 8.560 -6.886 -0.640 -1.473 C17 9VC 2 9VC C20 C3 C 0 1 Y N N -9.672 17.680 11.301 -5.791 -0.586 1.065 C20 9VC 3 9VC C C4 C 0 1 N N N -16.848 18.925 16.509 6.890 -0.749 -0.023 C 9VC 4 9VC CA C5 C 0 1 N N S -15.630 17.996 16.719 5.774 0.248 0.157 CA 9VC 5 9VC CB C6 C 0 1 N N N -15.938 16.495 16.555 4.429 -0.445 -0.074 CB 9VC 6 9VC CG C7 C 0 1 N N N -15.822 16.043 15.095 3.293 0.534 0.230 CG 9VC 7 9VC CD C8 C 0 1 N N N -14.367 15.969 14.658 1.948 -0.159 -0.000 CD 9VC 8 9VC CE C9 C 0 1 N N N -14.181 16.154 13.152 0.812 0.819 0.303 CE 9VC 9 9VC C11 C10 C 0 1 N N N -11.777 15.436 13.194 -1.625 0.829 0.289 C11 9VC 10 9VC C14 C11 C 0 1 N N N -9.819 15.206 11.840 -4.005 1.006 0.329 C14 9VC 11 9VC C16 C12 C 0 1 Y N N -9.712 16.124 9.474 -5.771 0.137 -1.217 C16 9VC 12 9VC C18 C13 C 0 1 Y N N -9.567 18.479 9.022 -7.459 -1.381 -0.457 C18 9VC 13 9VC C19 C14 C 0 1 Y N N -9.586 18.735 10.383 -6.908 -1.359 0.811 C19 9VC 14 9VC N N1 N 0 1 N N N -15.077 18.273 18.058 5.933 1.342 -0.811 N 9VC 15 9VC NZ N2 N 0 1 N N N -12.762 16.424 12.834 -0.476 0.156 0.083 NZ 9VC 16 9VC O O1 O 0 1 N N N -17.963 18.515 15.837 7.508 -0.782 -1.061 O 9VC 17 9VC OXT O2 O 0 1 N Y N -16.802 20.194 17.007 7.196 -1.599 0.969 OXT 9VC 18 9VC O12 O3 O 0 1 N N N -12.141 14.345 13.596 -1.593 1.987 0.659 O12 9VC 19 9VC O13 O4 O 0 1 N N N -10.389 15.694 13.075 -2.808 0.220 0.087 O13 9VC 20 9VC H17 H1 H 0 1 N N N -9.641 16.968 7.499 -7.316 -0.657 -2.463 H17 9VC 21 9VC H20 H2 H 0 1 N N N -9.686 17.885 12.361 -5.360 -0.568 2.056 H20 9VC 22 9VC HA H3 H 0 1 N N N -14.873 18.265 15.967 5.806 0.651 1.169 HA 9VC 23 9VC HB2 H4 H 0 1 N N N -16.962 16.302 16.907 4.361 -0.770 -1.112 HB2 9VC 24 9VC HB3 H5 H 0 1 N N N -15.226 15.918 17.163 4.349 -1.310 0.584 HB3 9VC 25 9VC HG2 H6 H 0 1 N N N -16.354 16.761 14.453 3.361 0.859 1.268 HG2 9VC 26 9VC HG3 H7 H 0 1 N N N -16.280 15.048 14.990 3.373 1.399 -0.428 HG3 9VC 27 9VC HD2 H8 H 0 1 N N N -13.966 14.985 14.942 1.880 -0.484 -1.039 HD2 9VC 28 9VC HD3 H9 H 0 1 N N N -13.805 16.758 15.179 1.868 -1.025 0.657 HD3 9VC 29 9VC HE2 H10 H 0 1 N N N -14.795 17.001 12.813 0.880 1.144 1.342 HE2 9VC 30 9VC HE3 H11 H 0 1 N N N -14.500 15.238 12.633 0.892 1.685 -0.354 HE3 9VC 31 9VC H12 H12 H 0 1 N N N -10.455 14.409 11.427 -4.007 1.876 -0.328 H12 9VC 32 9VC H13 H13 H 0 1 N N N -8.810 14.809 12.028 -4.019 1.335 1.368 H13 9VC 33 9VC H16 H14 H 0 1 N N N -9.747 15.106 9.116 -5.328 0.723 -2.009 H16 9VC 34 9VC H18 H15 H 0 1 N N N -9.495 19.296 8.320 -8.330 -1.988 -0.656 H18 9VC 35 9VC H19 H16 H 0 1 N N N -9.534 19.753 10.739 -7.357 -1.938 1.605 H19 9VC 36 9VC H H17 H 0 1 N N N -14.285 17.684 18.221 6.784 1.856 -0.639 H 9VC 37 9VC H2 H18 H 0 1 N Y N -14.796 19.231 18.111 5.906 0.994 -1.758 H2 9VC 38 9VC HZ H20 H 0 1 N N N -12.492 17.273 12.379 -0.501 -0.768 -0.212 HZ 9VC 39 9VC HXT H21 H 0 1 N Y N -17.612 20.645 16.800 7.919 -2.220 0.807 HXT 9VC 40 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 9VC C17 C18 DOUB Y N 1 9VC C17 C16 SING Y N 2 9VC C18 C19 SING Y N 3 9VC C16 C15 DOUB Y N 4 9VC C19 C20 DOUB Y N 5 9VC C15 C20 SING Y N 6 9VC C15 C14 SING N N 7 9VC C14 O13 SING N N 8 9VC NZ CE SING N N 9 9VC NZ C11 SING N N 10 9VC O13 C11 SING N N 11 9VC CE CD SING N N 12 9VC C11 O12 DOUB N N 13 9VC CD CG SING N N 14 9VC CG CB SING N N 15 9VC O C DOUB N N 16 9VC C CA SING N N 17 9VC C OXT SING N N 18 9VC CB CA SING N N 19 9VC CA N SING N N 20 9VC C17 H17 SING N N 21 9VC C20 H20 SING N N 22 9VC CA HA SING N N 23 9VC CB HB2 SING N N 24 9VC CB HB3 SING N N 25 9VC CG HG2 SING N N 26 9VC CG HG3 SING N N 27 9VC CD HD2 SING N N 28 9VC CD HD3 SING N N 29 9VC CE HE2 SING N N 30 9VC CE HE3 SING N N 31 9VC C14 H12 SING N N 32 9VC C14 H13 SING N N 33 9VC C16 H16 SING N N 34 9VC C18 H18 SING N N 35 9VC C19 H19 SING N N 36 9VC N H SING N N 37 9VC N H2 SING N N 38 9VC NZ HZ SING N N 39 9VC OXT HXT SING N N 40 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 9VC InChI InChI 1.03 "InChI=1S/C14H20N2O4/c15-12(13(17)18)8-4-5-9-16-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18)/t12-/m0/s1" 9VC InChIKey InChI 1.03 CKGCFBNYQJDIGS-LBPRGKRZSA-N 9VC SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCNC(=O)OCc1ccccc1)C(O)=O" 9VC SMILES CACTVS 3.385 "N[CH](CCCCNC(=O)OCc1ccccc1)C(O)=O" 9VC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)COC(=O)NCCCC[C@@H](C(=O)O)N" 9VC SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)COC(=O)NCCCCC(C(=O)O)N" # _pdbx_chem_comp_identifier.comp_id 9VC _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-6-(phenylmethoxycarbonylamino)hexanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9VC "Create component" 2018-08-16 PDBJ 9VC "Initial release" 2019-04-17 RCSB ##